(3-methyl-5-phenyl-1,2,4-dioxazol-3-yl)-phenylmethanone

C16H13NO3 — CID 15075340

IUPAC(3-methyl-5-phenyl-1,2,4-dioxazol-3-yl)-phenylmethanone
SMILESCC1(C(=O)c2ccccc2)N=C(c2ccccc2)OO1
InChIInChI=1S/C16H13NO3/c1-16(14(18)12-8-4-2-5-9-12)17-15(19-20-16)13-10-6-3-7-11-13/h2-11H,1H3
InChIKeyOUGRORDRYVOEDH-UHFFFAOYSA-N
MW267.28 g/mol
LogP2.99
Rot. Bonds3

About (3-methyl-5-phenyl-1,2,4-dioxazol-3-yl)-phenylmethanone

(3-methyl-5-phenyl-1,2,4-dioxazol-3-yl)-phenylmethanone (PubChem CID 15075340) has the molecular formula C16H13NO3 and a molecular weight of 267.28 g/mol. Its IUPAC name is (3-methyl-5-phenyl-1,2,4-dioxazol-3-yl)-phenylmethanone.

Molecular Properties

Compound Name(3-methyl-5-phenyl-1,2,4-dioxazol-3-yl)-phenylmethanone
PubChem CID15075340
Molecular FormulaC16H13NO3
Molecular Weight267.28 g/mol
Exact Mass267.09
IUPAC Name(3-methyl-5-phenyl-1,2,4-dioxazol-3-yl)-phenylmethanone
SMILESCC1(C(=O)c2ccccc2)N=C(c2ccccc2)OO1
InChIInChI=1S/C16H13NO3/c1-16(14(18)12-8-4-2-5-9-12)17-15(19-20-16)13-10-6-3-7-11-13/h2-11H,1H3
InChIKeyOUGRORDRYVOEDH-UHFFFAOYSA-N
XLogP2.99
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

Methyl 3-benzyl-5-phenyl-3H-1,2,4-dioxazole-3-carboxylate
CID 327647
5(4H)-Oxazolone, 4-benzoyl-4-methyl-2-phenyl-
CID 24977573
methyl (3S)-3-benzyl-5-phenyl-1,2,4-dioxazole-3-carboxylate
CID 92145709
4-Benzoyl-5-phenyl-1H-pyrrole-2,3-dione
CID 137171131
[(2S)-2-hydroxy-4,4-dimethyl-1-oxido-5-phenyl-3H-pyrrol-1-ium-2-yl]-phenylmethanone
CID 139148629
phenyl-(5-phenyl-3H-1,2,4-dioxazol-3-yl)methanone
CID 15075341
[(Z)-(2-oxo-1-phenylpropylidene)amino] benzoate
CID 12965229
Phenyl-(2-phenyl-4,5-dihydro-1,3-oxazol-4-yl)methanone
CID 67120534
[(2-Oxo-1-phenylpropylidene)amino] benzoate
CID 73178192
2-Hydroxy-2-isocyanato-1,2-diphenylethanone
CID 88778745
4-[Hydroxy(phenyl)methylidene]-5-phenylpyrrole-2,3-dione
CID 136271608
(2R)-2-isocyanato-1-phenyl-2-phenylmethoxypropan-1-one
CID 149151138

Frequently Asked Questions

What is the IUPAC name of (3-methyl-5-phenyl-1,2,4-dioxazol-3-yl)-phenylmethanone?
The IUPAC name of (3-methyl-5-phenyl-1,2,4-dioxazol-3-yl)-phenylmethanone (CID 15075340) is (3-methyl-5-phenyl-1,2,4-dioxazol-3-yl)-phenylmethanone.
What is the SMILES notation for (3-methyl-5-phenyl-1,2,4-dioxazol-3-yl)-phenylmethanone?
The canonical SMILES for (3-methyl-5-phenyl-1,2,4-dioxazol-3-yl)-phenylmethanone is CC1(C(=O)c2ccccc2)N=C(c2ccccc2)OO1.
What is the InChIKey of (3-methyl-5-phenyl-1,2,4-dioxazol-3-yl)-phenylmethanone?
The InChIKey is OUGRORDRYVOEDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO3/c1-16(14(18)12-8-4-2-5-9-12)17-15(19-20-16)13-10-6-3-7-11-13/h2-11H,1H3.
What are the key properties of (3-methyl-5-phenyl-1,2,4-dioxazol-3-yl)-phenylmethanone?
(3-methyl-5-phenyl-1,2,4-dioxazol-3-yl)-phenylmethanone has a molecular weight of 267.28 g/mol, XLogP of 2.99, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-5-phenyl-1,2,4-dioxazol-3-yl)-phenylmethanone is sourced from PubChem (CID 15075340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).